REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bsm_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVYTLPELPY DYSALEPYIS GEIMELHHDK HHKAYVDGAN TALDKLAEAR DATA SEQUENCE DKADFGAINK LEKDLAFNLA GHVNHSVFWK NMAPKGSAPE RPTDELGAAI DATA SEQUENCE DEFFGSFDNM KAQFTAAATG IQGSGWASLV WDPLGKRINT LQFYDHQNNL DATA SEQUENCE PAGSIPLLQL DMWEHAFYLQ YKNVKGDYVK SWWNVVNWDD VALRFSEARV DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N 0.274 120.102 119.914 -0.144 0.000 2.358 2 V HA 0.076 4.193 4.120 -0.005 0.000 0.246 2 V C 0.321 176.167 176.094 -0.414 0.000 1.047 2 V CA 1.882 63.979 62.300 -0.338 0.000 1.035 2 V CB -0.620 30.890 31.823 -0.523 0.000 0.658 2 V HN 0.726 nan 8.190 nan 0.000 0.452 3 Y N -0.008 120.324 120.300 0.053 0.000 2.429 3 Y HA 0.702 5.249 4.550 -0.006 0.000 0.342 3 Y C 0.217 176.116 175.900 -0.002 0.000 1.004 3 Y CA -0.790 57.361 58.100 0.084 0.000 1.075 3 Y CB 1.936 40.439 38.460 0.071 0.000 1.214 3 Y HN -0.096 nan 8.280 nan 0.000 0.455 4 T N 3.115 117.784 114.554 0.190 0.000 2.906 4 T HA 0.378 4.725 4.350 -0.005 0.000 0.295 4 T C -1.115 173.583 174.700 -0.003 0.000 1.061 4 T CA -0.814 61.318 62.100 0.053 0.000 1.000 4 T CB 1.421 70.327 68.868 0.063 0.000 1.103 4 T HN 0.506 nan 8.240 nan 0.000 0.486 5 L N 4.802 125.964 121.223 -0.102 0.000 2.325 5 L HA 0.331 4.668 4.340 -0.005 0.000 0.284 5 L C -1.739 175.109 176.870 -0.037 0.000 1.089 5 L CA -1.618 53.096 54.840 -0.210 0.000 0.836 5 L CB 0.790 42.685 42.059 -0.272 0.000 1.184 5 L HN 0.423 nan 8.230 nan 0.000 0.444 6 P HA 0.156 nan 4.420 nan 0.000 0.275 6 P C -0.830 176.589 177.300 0.199 0.000 1.228 6 P CA -0.393 62.804 63.100 0.162 0.000 0.786 6 P CB 1.046 32.907 31.700 0.269 0.000 0.927 7 E N 1.042 121.291 120.200 0.082 0.000 2.349 7 E HA 0.252 4.599 4.350 -0.005 0.000 0.262 7 E C 0.066 176.528 176.600 -0.231 0.000 1.088 7 E CA -0.777 55.593 56.400 -0.050 0.000 0.899 7 E CB 0.569 30.207 29.700 -0.104 0.000 1.044 7 E HN 0.391 nan 8.360 nan 0.000 0.420 8 L N 3.358 124.220 121.223 -0.601 0.000 2.456 8 L HA 0.075 4.412 4.340 -0.005 0.000 0.272 8 L C -1.245 175.228 176.870 -0.660 0.000 1.189 8 L CA -1.199 53.175 54.840 -0.778 0.000 0.846 8 L CB 0.196 41.657 42.059 -0.997 0.000 1.111 8 L HN 0.449 nan 8.230 nan 0.000 0.475 9 P HA 0.013 nan 4.420 nan 0.000 0.255 9 P C -1.148 175.910 177.300 -0.403 0.000 1.301 9 P CA 0.582 63.395 63.100 -0.479 0.000 0.817 9 P CB 0.007 31.524 31.700 -0.305 0.000 1.259 10 Y N -3.805 116.401 120.300 -0.157 0.000 2.725 10 Y HA 0.510 5.056 4.550 -0.006 0.000 0.333 10 Y C -0.534 175.219 175.900 -0.245 0.000 1.242 10 Y CA -2.288 55.723 58.100 -0.149 0.000 1.059 10 Y CB -0.373 38.036 38.460 -0.085 0.000 1.306 10 Y HN -0.334 nan 8.280 nan 0.000 0.454 11 D N 0.087 120.535 120.400 0.080 0.000 2.382 11 D HA -0.003 4.634 4.640 -0.005 0.000 0.240 11 D C 0.290 176.596 176.300 0.010 0.000 1.146 11 D CA 0.369 54.333 54.000 -0.061 0.000 0.897 11 D CB 0.658 41.461 40.800 0.003 0.000 1.197 11 D HN 0.656 nan 8.370 nan 0.000 0.432 12 Y N 0.588 120.921 120.300 0.055 0.000 2.256 12 Y HA -0.202 4.346 4.550 -0.004 0.000 0.288 12 Y C 2.522 178.466 175.900 0.075 0.000 1.155 12 Y CA 1.361 59.495 58.100 0.055 0.000 1.203 12 Y CB -0.351 38.123 38.460 0.022 0.000 0.980 12 Y HN 0.314 nan 8.280 nan 0.000 0.530 13 S N -1.149 114.668 115.700 0.194 0.000 2.577 13 S HA 0.351 4.818 4.470 -0.005 0.000 0.219 13 S C 1.827 176.465 174.600 0.062 0.000 0.962 13 S CA 0.076 58.349 58.200 0.121 0.000 0.921 13 S CB -0.138 63.120 63.200 0.097 0.000 0.789 13 S HN 0.268 nan 8.310 nan 0.000 0.497 14 A N 1.760 124.600 122.820 0.033 0.000 2.121 14 A HA 0.271 4.588 4.320 -0.005 0.000 0.218 14 A C 1.835 179.367 177.584 -0.087 0.000 1.154 14 A CA 0.760 52.775 52.037 -0.037 0.000 0.679 14 A CB -0.576 18.390 19.000 -0.057 0.000 0.795 14 A HN 0.613 nan 8.150 nan 0.000 0.458 15 L N -0.228 120.949 121.223 -0.075 0.000 2.628 15 L HA 0.133 4.470 4.340 -0.005 0.000 0.229 15 L C 0.157 177.111 176.870 0.140 0.000 1.137 15 L CA -0.244 54.594 54.840 -0.003 0.000 0.909 15 L CB -0.252 41.791 42.059 -0.027 0.000 1.137 15 L HN 0.375 nan 8.230 nan 0.000 0.470 16 E N 1.931 122.173 120.200 0.069 0.000 2.390 16 E HA 0.053 4.400 4.350 -0.005 0.000 0.261 16 E C -1.415 175.108 176.600 -0.128 0.000 1.076 16 E CA -1.386 55.017 56.400 0.005 0.000 0.905 16 E CB 0.672 30.372 29.700 0.001 0.000 0.984 16 E HN -0.020 nan 8.360 nan 0.000 0.427 17 P HA -0.038 nan 4.420 nan 0.000 0.257 17 P C 0.096 177.262 177.300 -0.224 0.000 1.281 17 P CA 0.604 63.537 63.100 -0.280 0.000 0.826 17 P CB 0.152 31.671 31.700 -0.302 0.000 1.237 18 Y N 0.881 121.275 120.300 0.155 0.000 2.220 18 Y HA 0.082 4.630 4.550 -0.004 0.000 0.291 18 Y C 1.649 177.773 175.900 0.373 0.000 1.129 18 Y CA 0.761 59.012 58.100 0.251 0.000 1.161 18 Y CB -0.297 38.262 38.460 0.165 0.000 0.997 18 Y HN -0.129 nan 8.280 nan 0.000 0.522 19 I N 0.179 120.994 120.570 0.408 0.000 2.512 19 I HA 0.190 4.357 4.170 -0.005 0.000 0.287 19 I C -0.340 175.935 176.117 0.262 0.000 1.069 19 I CA -1.047 60.503 61.300 0.417 0.000 1.056 19 I CB 1.739 40.032 38.000 0.488 0.000 1.229 19 I HN -0.097 nan 8.210 nan 0.000 0.429 20 S N 3.478 119.300 115.700 0.205 0.000 2.573 20 S HA 0.151 4.617 4.470 -0.005 0.000 0.277 20 S C 1.328 176.027 174.600 0.164 0.000 1.346 20 S CA 0.098 58.378 58.200 0.133 0.000 1.034 20 S CB 1.433 64.680 63.200 0.078 0.000 0.879 20 S HN 0.860 nan 8.310 nan 0.000 0.528 21 G N 0.335 109.212 108.800 0.129 0.000 2.443 21 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.219 21 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.219 21 G C 1.169 176.137 174.900 0.113 0.000 1.131 21 G CA 0.684 45.875 45.100 0.151 0.000 0.775 21 G HN 0.902 nan 8.290 nan 0.000 0.547 22 E N 0.160 120.410 120.200 0.083 0.000 2.038 22 E HA -0.131 4.216 4.350 -0.005 0.000 0.195 22 E C 2.430 179.088 176.600 0.097 0.000 1.000 22 E CA 0.904 57.338 56.400 0.057 0.000 0.803 22 E CB -0.188 29.540 29.700 0.046 0.000 0.750 22 E HN 0.500 nan 8.360 nan 0.000 0.448 23 I N 0.538 121.198 120.570 0.151 0.000 2.179 23 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 23 I C 2.578 178.895 176.117 0.335 0.000 1.088 23 I CA 0.774 62.206 61.300 0.220 0.000 1.357 23 I CB -0.261 37.885 38.000 0.244 0.000 1.051 23 I HN 0.266 nan 8.210 nan 0.000 0.409 24 M N 0.045 119.855 119.600 0.351 0.000 2.106 24 M HA -0.261 4.216 4.480 -0.005 0.000 0.259 24 M C 2.186 178.666 176.300 0.298 0.000 1.068 24 M CA 1.763 57.309 55.300 0.411 0.000 1.100 24 M CB -1.273 31.558 32.600 0.385 0.000 1.351 24 M HN 0.303 nan 8.290 nan 0.000 0.404 25 E N 0.352 120.593 120.200 0.069 0.000 2.028 25 E HA -0.116 4.231 4.350 -0.005 0.000 0.190 25 E C 2.205 178.795 176.600 -0.016 0.000 0.984 25 E CA 0.755 56.983 56.400 -0.286 0.000 0.800 25 E CB 0.060 29.463 29.700 -0.495 0.000 0.758 25 E HN 0.415 nan 8.360 nan 0.000 0.448 26 L N -0.052 121.221 121.223 0.083 0.000 2.046 26 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 26 L C 2.635 179.702 176.870 0.329 0.000 1.077 26 L CA 1.604 56.532 54.840 0.147 0.000 0.747 26 L CB -0.577 41.571 42.059 0.148 0.000 0.896 26 L HN 0.363 nan 8.230 nan 0.000 0.432 27 H N -1.518 117.739 119.070 0.312 0.000 2.319 27 H HA -0.263 4.290 4.556 -0.005 0.000 0.299 27 H C 2.398 178.042 175.328 0.527 0.000 1.092 27 H CA 1.935 58.248 56.048 0.442 0.000 1.302 27 H CB 0.260 30.402 29.762 0.633 0.000 1.373 27 H HN 0.356 nan 8.280 nan 0.000 0.497 28 H N -0.085 119.227 119.070 0.403 0.000 2.294 28 H HA -0.086 4.467 4.556 -0.005 0.000 0.306 28 H C 1.800 177.223 175.328 0.158 0.000 1.065 28 H CA 1.845 58.027 56.048 0.223 0.000 1.343 28 H CB 0.021 29.690 29.762 -0.155 0.000 1.396 28 H HN 0.330 nan 8.280 nan 0.000 0.506 29 D N 0.058 120.568 120.400 0.184 0.000 2.178 29 D HA -0.101 4.536 4.640 -0.005 0.000 0.202 29 D C 1.703 177.974 176.300 -0.047 0.000 0.974 29 D CA 0.905 54.935 54.000 0.050 0.000 0.841 29 D CB 0.166 40.988 40.800 0.036 0.000 0.953 29 D HN 0.338 nan 8.370 nan 0.000 0.478 30 K N -0.251 120.128 120.400 -0.035 0.000 2.159 30 K HA 0.078 4.395 4.320 -0.005 0.000 0.210 30 K C 2.160 178.590 176.600 -0.284 0.000 1.026 30 K CA 0.542 56.727 56.287 -0.169 0.000 0.959 30 K CB -0.966 31.406 32.500 -0.213 0.000 0.890 30 K HN 0.208 nan 8.250 nan 0.000 0.459 31 H N 0.349 119.324 119.070 -0.158 0.000 2.270 31 H HA -0.078 4.475 4.556 -0.005 0.000 0.299 31 H C 2.248 177.270 175.328 -0.510 0.000 1.077 31 H CA 2.221 58.058 56.048 -0.351 0.000 1.294 31 H CB -0.421 29.161 29.762 -0.299 0.000 1.371 31 H HN 0.425 nan 8.280 nan 0.000 0.491 32 H N 0.535 119.487 119.070 -0.198 0.000 2.352 32 H HA -0.160 4.393 4.556 -0.005 0.000 0.299 32 H C 2.341 177.533 175.328 -0.227 0.000 1.097 32 H CA 1.264 57.215 56.048 -0.161 0.000 1.311 32 H CB 0.179 30.002 29.762 0.100 0.000 1.377 32 H HN 0.206 nan 8.280 nan 0.000 0.504 33 K N 0.327 120.612 120.400 -0.192 0.000 2.063 33 K HA -0.155 4.162 4.320 -0.005 0.000 0.208 33 K C 2.292 178.748 176.600 -0.240 0.000 1.048 33 K CA 1.091 57.229 56.287 -0.249 0.000 0.928 33 K CB -0.179 32.195 32.500 -0.209 0.000 0.713 33 K HN 0.325 nan 8.250 nan 0.000 0.442 34 A N 0.305 122.927 122.820 -0.330 0.000 1.933 34 A HA -0.163 4.154 4.320 -0.005 0.000 0.218 34 A C 1.818 179.242 177.584 -0.266 0.000 1.175 34 A CA 1.337 53.176 52.037 -0.329 0.000 0.628 34 A CB -0.776 17.961 19.000 -0.438 0.000 0.814 34 A HN 0.421 nan 8.150 nan 0.000 0.444 35 Y N -0.270 119.960 120.300 -0.116 0.000 2.242 35 Y HA -0.109 4.438 4.550 -0.005 0.000 0.291 35 Y C 2.566 178.354 175.900 -0.187 0.000 1.137 35 Y CA 0.740 58.746 58.100 -0.157 0.000 1.181 35 Y CB -1.041 37.287 38.460 -0.219 0.000 0.989 35 Y HN 0.086 nan 8.280 nan 0.000 0.527 36 V N 0.290 120.130 119.914 -0.124 0.000 2.295 36 V HA -0.273 3.844 4.120 -0.005 0.000 0.246 36 V C 1.923 177.965 176.094 -0.086 0.000 1.049 36 V CA 2.185 64.327 62.300 -0.263 0.000 1.024 36 V CB -0.554 31.062 31.823 -0.346 0.000 0.648 36 V HN 0.324 nan 8.190 nan 0.000 0.447 37 D N 0.655 121.014 120.400 -0.069 0.000 2.117 37 D HA -0.112 4.525 4.640 -0.005 0.000 0.197 37 D C 2.208 178.524 176.300 0.028 0.000 0.987 37 D CA 1.672 55.661 54.000 -0.018 0.000 0.829 37 D CB -0.673 40.103 40.800 -0.039 0.000 0.961 37 D HN 0.474 nan 8.370 nan 0.000 0.460 38 G N 0.768 109.591 108.800 0.037 0.000 2.422 38 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.218 38 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.218 38 G C 1.703 176.665 174.900 0.104 0.000 1.146 38 G CA 1.171 46.327 45.100 0.093 0.000 0.769 38 G HN 0.401 nan 8.290 nan 0.000 0.547 39 A N 1.061 123.921 122.820 0.067 0.000 1.897 39 A HA -0.030 4.287 4.320 -0.005 0.000 0.215 39 A C 2.289 180.020 177.584 0.244 0.000 1.181 39 A CA 1.679 53.757 52.037 0.068 0.000 0.620 39 A CB -0.364 18.496 19.000 -0.233 0.000 0.821 39 A HN 0.323 nan 8.150 nan 0.000 0.443 40 N N -0.119 118.731 118.700 0.251 0.000 2.120 40 N HA -0.102 4.635 4.740 -0.005 0.000 0.188 40 N C 1.731 177.321 175.510 0.133 0.000 1.024 40 N CA 1.941 55.123 53.050 0.220 0.000 0.852 40 N CB -0.750 37.821 38.487 0.139 0.000 1.003 40 N HN 0.462 nan 8.380 nan 0.000 0.424 41 T N 1.153 115.770 114.554 0.104 0.000 2.746 41 T HA -0.040 4.307 4.350 -0.005 0.000 0.267 41 T C 1.973 176.728 174.700 0.091 0.000 1.039 41 T CA 1.277 63.425 62.100 0.081 0.000 1.142 41 T CB -0.304 68.604 68.868 0.067 0.000 0.866 41 T HN 0.326 nan 8.240 nan 0.000 0.444 42 A N 1.328 124.217 122.820 0.114 0.000 1.883 42 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 42 A C 2.307 179.961 177.584 0.116 0.000 1.186 42 A CA 1.276 53.383 52.037 0.117 0.000 0.624 42 A CB -0.873 18.206 19.000 0.132 0.000 0.822 42 A HN 0.474 nan 8.150 nan 0.000 0.444 43 L N -0.642 120.663 121.223 0.136 0.000 2.056 43 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 43 L C 2.092 179.010 176.870 0.081 0.000 1.078 43 L CA 1.392 56.303 54.840 0.117 0.000 0.749 43 L CB -0.698 41.437 42.059 0.127 0.000 0.901 43 L HN 0.322 nan 8.230 nan 0.000 0.433 44 D N 0.067 120.509 120.400 0.071 0.000 2.117 44 D HA -0.192 4.445 4.640 -0.005 0.000 0.197 44 D C 2.138 178.464 176.300 0.043 0.000 0.987 44 D CA 1.159 55.187 54.000 0.047 0.000 0.829 44 D CB 0.021 40.844 40.800 0.040 0.000 0.961 44 D HN 0.032 nan 8.370 nan 0.000 0.460 45 K N 0.406 120.838 120.400 0.053 0.000 2.097 45 K HA 0.042 4.359 4.320 -0.005 0.000 0.205 45 K C 2.148 178.779 176.600 0.052 0.000 1.050 45 K CA 0.420 56.734 56.287 0.045 0.000 0.938 45 K CB -0.333 32.200 32.500 0.054 0.000 0.718 45 K HN 0.111 nan 8.250 nan 0.000 0.442 46 L N -0.517 120.754 121.223 0.081 0.000 2.093 46 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 46 L C 2.261 179.194 176.870 0.104 0.000 1.085 46 L CA 1.185 56.095 54.840 0.117 0.000 0.755 46 L CB -0.439 41.699 42.059 0.132 0.000 0.904 46 L HN 0.189 nan 8.230 nan 0.000 0.435 47 A N -0.466 122.396 122.820 0.070 0.000 1.929 47 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 47 A C 2.236 179.828 177.584 0.014 0.000 1.176 47 A CA 1.541 53.608 52.037 0.051 0.000 0.628 47 A CB -0.380 18.642 19.000 0.037 0.000 0.816 47 A HN 0.436 nan 8.150 nan 0.000 0.444 48 E N -0.117 120.083 120.200 -0.000 0.000 2.106 48 E HA -0.097 4.250 4.350 -0.005 0.000 0.192 48 E C 2.129 178.675 176.600 -0.090 0.000 0.984 48 E CA 0.901 57.282 56.400 -0.032 0.000 0.806 48 E CB -0.214 29.474 29.700 -0.020 0.000 0.750 48 E HN 0.551 nan 8.360 nan 0.000 0.458 49 A N 1.208 123.959 122.820 -0.115 0.000 1.877 49 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 49 A C 2.140 179.407 177.584 -0.528 0.000 1.186 49 A CA 1.405 53.252 52.037 -0.316 0.000 0.620 49 A CB -0.439 18.408 19.000 -0.254 0.000 0.822 49 A HN 0.155 nan 8.150 nan 0.000 0.443 50 R N -0.313 120.051 120.500 -0.227 0.000 2.083 50 R HA -0.138 4.199 4.340 -0.005 0.000 0.237 50 R C 1.685 177.939 176.300 -0.076 0.000 1.137 50 R CA 1.598 57.669 56.100 -0.049 0.000 0.951 50 R CB -0.433 29.964 30.300 0.162 0.000 0.851 50 R HN 0.516 nan 8.270 nan 0.000 0.434 51 D N 0.367 120.727 120.400 -0.066 0.000 2.117 51 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 51 D C 1.610 177.864 176.300 -0.077 0.000 0.987 51 D CA 1.133 55.104 54.000 -0.048 0.000 0.829 51 D CB -0.043 40.737 40.800 -0.034 0.000 0.961 51 D HN -0.005 nan 8.370 nan 0.000 0.460 52 K N 0.049 120.373 120.400 -0.127 0.000 2.459 52 K HA 0.200 4.517 4.320 -0.005 0.000 0.193 52 K C 0.559 177.060 176.600 -0.165 0.000 1.030 52 K CA 0.451 56.661 56.287 -0.128 0.000 1.026 52 K CB 0.224 32.647 32.500 -0.129 0.000 0.809 52 K HN 0.078 nan 8.250 nan 0.000 0.504 53 A N 2.315 124.988 122.820 -0.246 0.000 2.791 53 A HA -0.193 4.124 4.320 -0.005 0.000 0.292 53 A C -0.306 177.099 177.584 -0.299 0.000 1.487 53 A CA 1.120 53.015 52.037 -0.236 0.000 0.760 53 A CB -1.808 17.163 19.000 -0.049 0.000 1.031 53 A HN 0.322 nan 8.150 nan 0.000 0.503 54 D N -1.242 118.837 120.400 -0.535 0.000 2.476 54 D HA 0.607 5.244 4.640 -0.005 0.000 0.251 54 D C -0.330 175.683 176.300 -0.479 0.000 1.291 54 D CA -0.446 53.351 54.000 -0.339 0.000 0.939 54 D CB 0.257 40.947 40.800 -0.185 0.000 1.221 54 D HN 0.129 nan 8.370 nan 0.000 0.567 55 F N 1.630 121.587 119.950 0.012 0.000 2.925 55 F HA 0.332 4.856 4.527 -0.005 0.000 0.302 55 F C 1.999 177.807 175.800 0.013 0.000 1.189 55 F CA -0.621 57.387 58.000 0.014 0.000 1.346 55 F CB 0.973 39.982 39.000 0.014 0.000 0.954 55 F HN 0.485 nan 8.300 nan 0.000 0.506 56 G N 0.490 109.350 108.800 0.100 0.000 2.442 56 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.219 56 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.219 56 G C 1.513 176.456 174.900 0.073 0.000 1.141 56 G CA 0.791 45.936 45.100 0.074 0.000 0.763 56 G HN 0.434 nan 8.290 nan 0.000 0.554 57 A N -0.206 122.657 122.820 0.072 0.000 2.532 57 A HA 0.503 4.820 4.320 -0.005 0.000 0.273 57 A C 1.709 179.348 177.584 0.091 0.000 1.342 57 A CA -0.351 51.726 52.037 0.066 0.000 0.929 57 A CB -0.140 18.888 19.000 0.047 0.000 1.051 57 A HN 0.259 nan 8.150 nan 0.000 0.521 58 I N 0.263 120.907 120.570 0.124 0.000 2.264 58 I HA -0.253 3.914 4.170 -0.005 0.000 0.248 58 I C 1.725 177.891 176.117 0.081 0.000 1.111 58 I CA 1.792 63.169 61.300 0.128 0.000 1.382 58 I CB -0.165 37.914 38.000 0.131 0.000 1.060 58 I HN 0.362 nan 8.210 nan 0.000 0.418 59 N N 0.750 119.487 118.700 0.062 0.000 2.120 59 N HA -0.229 4.507 4.740 -0.005 0.000 0.188 59 N C 1.873 177.413 175.510 0.050 0.000 1.024 59 N CA 1.389 54.467 53.050 0.047 0.000 0.852 59 N CB -0.451 38.057 38.487 0.036 0.000 1.003 59 N HN 0.484 nan 8.380 nan 0.000 0.424 60 K N 1.141 121.573 120.400 0.052 0.000 2.001 60 K HA -0.008 4.309 4.320 -0.005 0.000 0.208 60 K C 2.006 178.647 176.600 0.068 0.000 1.048 60 K CA 0.768 57.086 56.287 0.052 0.000 0.932 60 K CB -0.138 32.389 32.500 0.046 0.000 0.715 60 K HN 0.068 nan 8.250 nan 0.000 0.437 61 L N 1.011 122.281 121.223 0.078 0.000 2.083 61 L HA -0.162 4.175 4.340 -0.005 0.000 0.209 61 L C 2.429 179.355 176.870 0.094 0.000 1.083 61 L CA 1.060 55.955 54.840 0.091 0.000 0.752 61 L CB -0.424 41.696 42.059 0.102 0.000 0.899 61 L HN 0.259 nan 8.230 nan 0.000 0.433 62 E N 0.242 120.491 120.200 0.082 0.000 2.152 62 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 62 E C 2.056 178.705 176.600 0.082 0.000 0.983 62 E CA 0.863 57.307 56.400 0.073 0.000 0.818 62 E CB 0.046 29.778 29.700 0.052 0.000 0.758 62 E HN 0.429 nan 8.360 nan 0.000 0.467 63 K N 0.795 121.246 120.400 0.085 0.000 2.116 63 K HA -0.113 4.204 4.320 -0.005 0.000 0.203 63 K C 1.454 178.150 176.600 0.161 0.000 1.052 63 K CA 1.086 57.435 56.287 0.103 0.000 0.952 63 K CB 0.204 32.745 32.500 0.068 0.000 0.729 63 K HN -0.123 nan 8.250 nan 0.000 0.446 64 D N 1.253 121.742 120.400 0.147 0.000 2.117 64 D HA -0.188 4.448 4.640 -0.005 0.000 0.197 64 D C 1.877 178.299 176.300 0.204 0.000 0.987 64 D CA 0.764 54.882 54.000 0.196 0.000 0.829 64 D CB -0.058 40.830 40.800 0.146 0.000 0.961 64 D HN 0.206 nan 8.370 nan 0.000 0.460 65 L N 0.426 121.737 121.223 0.146 0.000 2.005 65 L HA -0.148 4.189 4.340 -0.005 0.000 0.207 65 L C 2.296 179.219 176.870 0.088 0.000 1.072 65 L CA 1.317 56.226 54.840 0.114 0.000 0.744 65 L CB -0.304 41.816 42.059 0.103 0.000 0.895 65 L HN -0.022 nan 8.230 nan 0.000 0.433 66 A N -0.350 122.531 122.820 0.101 0.000 1.877 66 A HA -0.309 4.008 4.320 -0.005 0.000 0.216 66 A C 2.097 179.745 177.584 0.107 0.000 1.186 66 A CA 1.828 53.909 52.037 0.074 0.000 0.620 66 A CB -0.989 18.056 19.000 0.075 0.000 0.822 66 A HN 0.496 nan 8.150 nan 0.000 0.443 67 F N 1.471 121.457 119.950 0.059 0.000 2.075 67 F HA -0.190 4.334 4.527 -0.004 0.000 0.297 67 F C 2.174 178.017 175.800 0.071 0.000 1.113 67 F CA 2.153 60.226 58.000 0.122 0.000 1.218 67 F CB -0.336 38.776 39.000 0.186 0.000 0.984 67 F HN 0.217 nan 8.300 nan 0.000 0.472 68 N N 0.525 119.234 118.700 0.016 0.000 2.142 68 N HA -0.146 4.591 4.740 -0.005 0.000 0.186 68 N C 1.931 177.314 175.510 -0.211 0.000 1.023 68 N CA 1.397 54.388 53.050 -0.099 0.000 0.852 68 N CB -0.622 37.933 38.487 0.114 0.000 0.998 68 N HN 0.316 nan 8.380 nan 0.000 0.424 69 L N 1.546 122.664 121.223 -0.174 0.000 2.056 69 L HA 0.021 4.358 4.340 -0.005 0.000 0.207 69 L C 2.167 178.874 176.870 -0.273 0.000 1.078 69 L CA 1.375 56.065 54.840 -0.250 0.000 0.749 69 L CB -0.888 41.057 42.059 -0.191 0.000 0.901 69 L HN 0.066 nan 8.230 nan 0.000 0.433 70 A N -0.635 122.016 122.820 -0.282 0.000 1.930 70 A HA -0.026 4.291 4.320 -0.005 0.000 0.217 70 A C 2.322 179.555 177.584 -0.585 0.000 1.175 70 A CA 1.375 53.203 52.037 -0.348 0.000 0.627 70 A CB -1.460 17.394 19.000 -0.243 0.000 0.815 70 A HN 0.516 nan 8.150 nan 0.000 0.443 71 G N -1.555 106.712 108.800 -0.888 0.000 2.408 71 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.217 71 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.217 71 G C 1.531 175.988 174.900 -0.739 0.000 1.150 71 G CA 1.172 45.307 45.100 -1.609 0.000 0.776 71 G HN 0.799 nan 8.290 nan 0.000 0.542 72 H N -0.368 118.414 119.070 -0.481 0.000 2.326 72 H HA -0.033 4.521 4.556 -0.005 0.000 0.301 72 H C 2.633 177.865 175.328 -0.159 0.000 1.081 72 H CA 1.047 57.014 56.048 -0.135 0.000 1.334 72 H CB 0.243 29.916 29.762 -0.148 0.000 1.385 72 H HN 0.170 nan 8.280 nan 0.000 0.504 73 V N 1.679 121.408 119.914 -0.308 0.000 2.261 73 V HA -0.289 3.828 4.120 -0.005 0.000 0.246 73 V C 2.111 177.988 176.094 -0.363 0.000 1.047 73 V CA 1.965 64.066 62.300 -0.333 0.000 1.015 73 V CB -0.510 31.141 31.823 -0.287 0.000 0.642 73 V HN 0.547 nan 8.190 nan 0.000 0.446 74 N N -0.179 118.183 118.700 -0.565 0.000 2.069 74 N HA -0.176 4.561 4.740 -0.005 0.000 0.191 74 N C 1.753 176.796 175.510 -0.778 0.000 1.031 74 N CA 1.818 54.313 53.050 -0.925 0.000 0.852 74 N CB -0.537 36.885 38.487 -1.775 0.000 1.018 74 N HN 0.635 nan 8.380 nan 0.000 0.423 75 H N -0.127 118.557 119.070 -0.644 0.000 2.395 75 H HA 0.162 4.715 4.556 -0.005 0.000 0.299 75 H C 2.149 177.052 175.328 -0.709 0.000 1.070 75 H CA 1.287 56.876 56.048 -0.766 0.000 1.356 75 H CB -0.058 29.026 29.762 -1.130 0.000 1.401 75 H HN 0.099 nan 8.280 nan 0.000 0.524 76 S N -0.230 115.366 115.700 -0.172 0.000 2.370 76 S HA -0.149 4.318 4.470 -0.005 0.000 0.226 76 S C 2.385 177.031 174.600 0.076 0.000 1.033 76 S CA 1.271 59.568 58.200 0.162 0.000 1.011 76 S CB -0.300 62.969 63.200 0.115 0.000 0.852 76 S HN 0.158 nan 8.310 nan 0.000 0.457 77 V N 1.172 121.067 119.914 -0.032 0.000 2.358 77 V HA -0.121 3.996 4.120 -0.005 0.000 0.246 77 V C 1.889 178.040 176.094 0.096 0.000 1.047 77 V CA 1.584 63.901 62.300 0.027 0.000 1.035 77 V CB -0.755 31.060 31.823 -0.014 0.000 0.658 77 V HN 0.445 nan 8.190 nan 0.000 0.452 78 F N 0.291 120.144 119.950 -0.161 0.000 2.091 78 F HA -0.228 4.297 4.527 -0.005 0.000 0.299 78 F C 2.085 177.939 175.800 0.089 0.000 1.103 78 F CA 1.580 59.523 58.000 -0.096 0.000 1.228 78 F CB -0.607 38.197 39.000 -0.328 0.000 0.984 78 F HN 0.201 nan 8.300 nan 0.000 0.477 79 W N 0.506 121.915 121.300 0.183 0.000 2.333 79 W HA -0.179 4.477 4.660 -0.006 0.000 0.316 79 W C 2.478 179.032 176.519 0.059 0.000 1.215 79 W CA 1.003 58.404 57.345 0.094 0.000 1.278 79 W CB -0.630 28.916 29.460 0.143 0.000 1.154 79 W HN -0.154 nan 8.180 nan 0.000 0.486 80 K N 0.193 120.761 120.400 0.280 0.000 2.283 80 K HA -0.099 4.218 4.320 -0.005 0.000 0.202 80 K C 1.365 178.026 176.600 0.101 0.000 1.048 80 K CA 0.859 57.242 56.287 0.160 0.000 0.948 80 K CB -0.295 32.281 32.500 0.126 0.000 0.742 80 K HN 0.064 nan 8.250 nan 0.000 0.458 81 N N 0.209 118.952 118.700 0.073 0.000 2.550 81 N HA 0.008 4.745 4.740 -0.005 0.000 0.186 81 N C 0.162 175.593 175.510 -0.132 0.000 1.110 81 N CA 0.800 53.836 53.050 -0.023 0.000 0.912 81 N CB 0.210 38.724 38.487 0.044 0.000 0.968 81 N HN 0.187 nan 8.380 nan 0.000 0.448 82 M N -0.710 118.872 119.600 -0.030 0.000 2.716 82 M HA 0.662 5.139 4.480 -0.005 0.000 0.307 82 M C -0.811 175.513 176.300 0.041 0.000 1.223 82 M CA -0.863 54.378 55.300 -0.099 0.000 0.871 82 M CB 2.668 35.203 32.600 -0.109 0.000 1.739 82 M HN -0.149 nan 8.290 nan 0.000 0.475 83 A N 1.158 123.895 122.820 -0.139 0.000 2.605 83 A HA 0.775 5.092 4.320 -0.005 0.000 0.294 83 A C -3.016 174.448 177.584 -0.200 0.000 1.062 83 A CA -1.346 50.627 52.037 -0.107 0.000 0.682 83 A CB 0.991 19.986 19.000 -0.008 0.000 1.278 83 A HN 0.450 nan 8.150 nan 0.000 0.410 84 P HA 0.064 nan 4.420 nan 0.000 0.262 84 P C 0.783 178.051 177.300 -0.054 0.000 1.182 84 P CA 0.257 63.294 63.100 -0.105 0.000 0.761 84 P CB 0.762 32.429 31.700 -0.054 0.000 0.795 85 K N 4.585 124.979 120.400 -0.011 0.000 2.017 85 K HA -0.257 4.060 4.320 -0.005 0.000 0.229 85 K C 1.703 178.294 176.600 -0.014 0.000 1.004 85 K CA 2.705 58.987 56.287 -0.009 0.000 0.991 85 K CB -1.556 31.028 32.500 0.139 0.000 0.773 85 K HN 0.624 nan 8.250 nan 0.000 0.453 86 G N -1.345 107.464 108.800 0.015 0.000 3.181 86 G HA2 0.033 3.990 3.960 -0.005 0.000 0.219 86 G HA3 0.033 3.990 3.960 -0.005 0.000 0.219 86 G C 0.907 175.810 174.900 0.006 0.000 1.182 86 G CA 0.419 45.526 45.100 0.011 0.000 0.791 86 G HN 0.350 nan 8.290 nan 0.000 0.537 87 S N -0.113 115.586 115.700 -0.001 0.000 2.446 87 S HA 0.436 4.903 4.470 -0.005 0.000 0.225 87 S C 1.200 175.804 174.600 0.006 0.000 1.016 87 S CA 0.596 58.798 58.200 0.004 0.000 0.943 87 S CB 0.307 63.511 63.200 0.006 0.000 0.786 87 S HN 0.615 nan 8.310 nan 0.000 0.508 88 A N 1.316 124.137 122.820 0.000 0.000 2.479 88 A HA 0.748 5.065 4.320 -0.005 0.000 0.296 88 A C -3.016 174.588 177.584 0.033 0.000 1.121 88 A CA -2.018 50.029 52.037 0.016 0.000 0.743 88 A CB 0.291 19.296 19.000 0.008 0.000 1.323 88 A HN 0.012 nan 8.150 nan 0.000 0.415 89 P HA 0.124 nan 4.420 nan 0.000 0.266 89 P C 0.068 177.433 177.300 0.109 0.000 1.195 89 P CA 0.149 63.276 63.100 0.044 0.000 0.768 89 P CB 0.546 32.259 31.700 0.023 0.000 0.838 90 E N 1.811 122.029 120.200 0.030 0.000 2.502 90 E HA 0.040 4.386 4.350 -0.005 0.000 0.194 90 E C 0.405 176.939 176.600 -0.109 0.000 1.062 90 E CA 0.655 57.090 56.400 0.058 0.000 0.867 90 E CB 0.229 29.933 29.700 0.007 0.000 0.888 90 E HN 0.409 nan 8.360 nan 0.000 0.510 91 R N 0.277 120.547 120.500 -0.383 0.000 2.626 91 R HA 0.329 4.666 4.340 -0.005 0.000 0.274 91 R C -2.750 172.970 176.300 -0.966 0.000 1.031 91 R CA -1.941 53.558 56.100 -1.001 0.000 0.898 91 R CB 2.146 31.961 30.300 -0.808 0.000 1.222 91 R HN -0.148 nan 8.270 nan 0.000 0.455 92 P HA 0.110 nan 4.420 nan 0.000 0.271 92 P C -0.729 176.284 177.300 -0.479 0.000 1.218 92 P CA -0.012 62.611 63.100 -0.794 0.000 0.780 92 P CB 1.125 32.282 31.700 -0.906 0.000 0.901 93 T N 0.407 114.809 114.554 -0.253 0.000 2.778 93 T HA 0.421 4.768 4.350 -0.005 0.000 0.293 93 T C -1.029 173.621 174.700 -0.083 0.000 1.144 93 T CA -0.293 61.705 62.100 -0.170 0.000 1.010 93 T CB 0.522 69.306 68.868 -0.141 0.000 1.325 93 T HN 0.522 nan 8.240 nan 0.000 0.515 94 D N 0.345 120.712 120.400 -0.055 0.000 3.396 94 D HA -0.202 4.435 4.640 -0.005 0.000 0.196 94 D C 1.349 177.661 176.300 0.021 0.000 1.347 94 D CA 1.413 55.408 54.000 -0.009 0.000 1.106 94 D CB -0.943 39.865 40.800 0.013 0.000 0.619 94 D HN 0.891 nan 8.370 nan 0.000 0.728 95 E N 0.630 120.880 120.200 0.083 0.000 2.110 95 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 95 E C 2.336 179.055 176.600 0.198 0.000 0.988 95 E CA 1.438 57.944 56.400 0.177 0.000 0.804 95 E CB -0.216 29.628 29.700 0.240 0.000 0.745 95 E HN 0.356 nan 8.360 nan 0.000 0.458 96 L N 1.722 123.015 121.223 0.115 0.000 2.027 96 L HA 0.040 4.377 4.340 -0.005 0.000 0.206 96 L C 2.448 179.215 176.870 -0.172 0.000 1.074 96 L CA 2.426 57.170 54.840 -0.161 0.000 0.745 96 L CB -0.947 41.086 42.059 -0.044 0.000 0.898 96 L HN 0.230 nan 8.230 nan 0.000 0.433 97 G N -1.118 107.600 108.800 -0.137 0.000 2.422 97 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.218 97 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.218 97 G C 1.580 176.418 174.900 -0.103 0.000 1.146 97 G CA 0.837 45.831 45.100 -0.178 0.000 0.769 97 G HN 0.647 nan 8.290 nan 0.000 0.547 98 A N 1.181 123.965 122.820 -0.059 0.000 1.898 98 A HA 0.310 4.627 4.320 -0.005 0.000 0.216 98 A C 2.820 180.381 177.584 -0.039 0.000 1.181 98 A CA 2.170 54.184 52.037 -0.038 0.000 0.620 98 A CB -0.797 18.201 19.000 -0.003 0.000 0.819 98 A HN 0.768 nan 8.150 nan 0.000 0.442 99 A N -0.099 122.719 122.820 -0.004 0.000 1.933 99 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 99 A C 2.112 179.767 177.584 0.119 0.000 1.175 99 A CA 1.476 53.548 52.037 0.059 0.000 0.628 99 A CB -0.576 18.477 19.000 0.088 0.000 0.814 99 A HN 0.507 nan 8.150 nan 0.000 0.444 100 I N -0.181 120.452 120.570 0.106 0.000 2.202 100 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 100 I C 1.761 178.031 176.117 0.255 0.000 1.091 100 I CA 1.467 62.933 61.300 0.278 0.000 1.368 100 I CB -0.524 37.545 38.000 0.115 0.000 1.058 100 I HN 0.252 nan 8.210 nan 0.000 0.410 101 D N 0.556 121.000 120.400 0.072 0.000 2.144 101 D HA -0.224 4.412 4.640 -0.005 0.000 0.199 101 D C 1.987 178.264 176.300 -0.038 0.000 0.984 101 D CA 1.154 55.172 54.000 0.029 0.000 0.834 101 D CB -0.194 40.591 40.800 -0.025 0.000 0.955 101 D HN 0.445 nan 8.370 nan 0.000 0.465 102 E N -0.506 119.591 120.200 -0.172 0.000 2.072 102 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 102 E C 1.126 177.428 176.600 -0.497 0.000 0.985 102 E CA 0.792 56.941 56.400 -0.417 0.000 0.801 102 E CB 0.006 29.278 29.700 -0.714 0.000 0.750 102 E HN 0.185 nan 8.360 nan 0.000 0.452 103 F N -1.442 118.481 119.950 -0.045 0.000 2.727 103 F HA 0.218 4.742 4.527 -0.005 0.000 0.302 103 F C 0.622 176.040 175.800 -0.636 0.000 1.097 103 F CA 0.096 57.904 58.000 -0.320 0.000 1.330 103 F CB 0.485 39.241 39.000 -0.407 0.000 1.084 103 F HN 0.012 nan 8.300 nan 0.000 0.578 104 F N -1.698 118.334 119.950 0.135 0.000 2.915 104 F HA 0.436 4.958 4.527 -0.007 0.000 0.347 104 F C 1.759 177.580 175.800 0.035 0.000 1.104 104 F CA 0.202 58.258 58.000 0.093 0.000 1.126 104 F CB 0.511 39.568 39.000 0.096 0.000 1.145 104 F HN -0.032 nan 8.300 nan 0.000 0.541 105 G N 0.856 109.741 108.800 0.140 0.000 2.579 105 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.222 105 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.222 105 G C 0.365 175.302 174.900 0.062 0.000 1.201 105 G CA 0.374 45.516 45.100 0.069 0.000 0.710 105 G HN 0.891 nan 8.290 nan 0.000 0.516 106 S N -1.614 114.142 115.700 0.095 0.000 2.661 106 S HA 0.645 5.112 4.470 -0.005 0.000 0.268 106 S C 0.303 174.941 174.600 0.063 0.000 1.162 106 S CA 0.378 58.613 58.200 0.058 0.000 0.817 106 S CB 0.932 64.144 63.200 0.020 0.000 1.141 106 S HN 1.259 nan 8.310 nan 0.000 0.477 107 F N 1.635 121.495 119.950 -0.151 0.000 2.146 107 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 107 F C 1.751 177.388 175.800 -0.271 0.000 1.096 107 F CA 1.923 59.769 58.000 -0.257 0.000 1.275 107 F CB -0.572 38.232 39.000 -0.327 0.000 1.008 107 F HN 0.662 nan 8.300 nan 0.000 0.480 108 D N 0.127 120.356 120.400 -0.285 0.000 2.117 108 D HA -0.176 4.461 4.640 -0.005 0.000 0.197 108 D C 1.838 177.963 176.300 -0.292 0.000 0.987 108 D CA 1.148 54.924 54.000 -0.373 0.000 0.829 108 D CB -0.462 40.224 40.800 -0.191 0.000 0.961 108 D HN 0.286 nan 8.370 nan 0.000 0.460 109 N N 0.458 119.070 118.700 -0.147 0.000 2.166 109 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 109 N C 1.726 177.190 175.510 -0.078 0.000 1.019 109 N CA 0.406 53.425 53.050 -0.052 0.000 0.856 109 N CB -0.344 38.175 38.487 0.054 0.000 0.993 109 N HN 0.185 nan 8.380 nan 0.000 0.426 110 M N 1.227 120.699 119.600 -0.214 0.000 2.132 110 M HA -0.096 4.381 4.480 -0.005 0.000 0.263 110 M C 1.342 177.437 176.300 -0.343 0.000 1.065 110 M CA 1.549 56.557 55.300 -0.486 0.000 1.122 110 M CB -0.303 31.902 32.600 -0.658 0.000 1.365 110 M HN -0.020 nan 8.290 nan 0.000 0.411 111 K N 0.036 120.122 120.400 -0.523 0.000 2.057 111 K HA -0.070 4.247 4.320 -0.005 0.000 0.207 111 K C 2.072 178.606 176.600 -0.111 0.000 1.049 111 K CA 1.492 57.449 56.287 -0.550 0.000 0.931 111 K CB -0.319 31.464 32.500 -1.195 0.000 0.714 111 K HN 0.436 nan 8.250 nan 0.000 0.440 112 A N 1.339 124.078 122.820 -0.136 0.000 1.877 112 A HA -0.273 4.044 4.320 -0.005 0.000 0.216 112 A C 2.157 179.781 177.584 0.068 0.000 1.186 112 A CA 1.680 53.705 52.037 -0.021 0.000 0.620 112 A CB -0.570 18.406 19.000 -0.039 0.000 0.822 112 A HN 0.374 nan 8.150 nan 0.000 0.443 113 Q N -1.958 117.892 119.800 0.083 0.000 2.079 113 Q HA -0.159 4.178 4.340 -0.005 0.000 0.200 113 Q C 1.862 177.961 176.000 0.165 0.000 0.974 113 Q CA 1.661 57.541 55.803 0.129 0.000 0.840 113 Q CB -0.250 28.601 28.738 0.188 0.000 0.898 113 Q HN 0.635 nan 8.270 nan 0.000 0.430 114 F N 1.056 121.045 119.950 0.064 0.000 2.134 114 F HA -0.201 4.324 4.527 -0.004 0.000 0.299 114 F C 2.422 178.293 175.800 0.118 0.000 1.097 114 F CA 2.055 60.129 58.000 0.123 0.000 1.264 114 F CB -0.557 38.612 39.000 0.282 0.000 1.001 114 F HN 0.234 nan 8.300 nan 0.000 0.479 115 T N -1.406 113.420 114.554 0.453 0.000 2.777 115 T HA -0.124 4.223 4.350 -0.005 0.000 0.266 115 T C 2.190 176.938 174.700 0.081 0.000 1.040 115 T CA 1.065 63.341 62.100 0.293 0.000 1.141 115 T CB -1.210 67.840 68.868 0.302 0.000 0.868 115 T HN 0.249 nan 8.240 nan 0.000 0.444 116 A N 2.056 124.917 122.820 0.067 0.000 1.908 116 A HA 0.265 4.582 4.320 -0.005 0.000 0.218 116 A C 2.824 180.393 177.584 -0.024 0.000 1.181 116 A CA 2.054 54.102 52.037 0.019 0.000 0.627 116 A CB -1.416 17.603 19.000 0.032 0.000 0.818 116 A HN 0.791 nan 8.150 nan 0.000 0.445 117 A N -0.380 122.408 122.820 -0.054 0.000 1.930 117 A HA 0.224 4.541 4.320 -0.005 0.000 0.217 117 A C 2.461 179.943 177.584 -0.170 0.000 1.175 117 A CA 1.892 53.862 52.037 -0.110 0.000 0.627 117 A CB -0.854 18.043 19.000 -0.172 0.000 0.815 117 A HN 0.995 nan 8.150 nan 0.000 0.443 118 A N -0.298 122.384 122.820 -0.229 0.000 1.898 118 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 118 A C 2.382 179.857 177.584 -0.181 0.000 1.181 118 A CA 2.333 54.212 52.037 -0.264 0.000 0.620 118 A CB -1.161 17.654 19.000 -0.309 0.000 0.819 118 A HN 0.754 nan 8.150 nan 0.000 0.442 119 T N -3.779 110.699 114.554 -0.128 0.000 3.081 119 T HA 0.214 4.561 4.350 -0.005 0.000 0.255 119 T C 1.514 176.168 174.700 -0.077 0.000 1.113 119 T CA 1.112 63.146 62.100 -0.111 0.000 1.082 119 T CB 0.013 68.830 68.868 -0.086 0.000 0.939 119 T HN 0.345 nan 8.240 nan 0.000 0.506 120 G N 1.170 109.932 108.800 -0.064 0.000 3.042 120 G HA2 0.311 4.268 3.960 -0.005 0.000 0.212 120 G HA3 0.311 4.268 3.960 -0.005 0.000 0.212 120 G C 0.497 175.367 174.900 -0.051 0.000 1.166 120 G CA -0.563 44.510 45.100 -0.045 0.000 0.767 120 G HN 0.578 nan 8.290 nan 0.000 0.546 121 I N 1.073 121.605 120.570 -0.062 0.000 2.752 121 I HA -0.034 4.133 4.170 -0.005 0.000 0.289 121 I C 0.214 176.261 176.117 -0.118 0.000 1.197 121 I CA 0.490 61.745 61.300 -0.074 0.000 1.432 121 I CB 0.655 38.614 38.000 -0.069 0.000 1.359 121 I HN 0.107 nan 8.210 nan 0.000 0.571 122 Q N 5.744 125.439 119.800 -0.176 0.000 2.571 122 Q HA 0.501 4.838 4.340 -0.005 0.000 0.222 122 Q C 0.409 176.257 176.000 -0.254 0.000 1.167 122 Q CA -0.246 55.443 55.803 -0.191 0.000 0.966 122 Q CB 1.119 29.744 28.738 -0.189 0.000 1.274 122 Q HN 0.965 nan 8.270 nan 0.000 0.552 123 G N 0.650 109.316 108.800 -0.223 0.000 2.352 123 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.324 123 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.324 123 G C -0.718 173.980 174.900 -0.336 0.000 1.249 123 G CA -1.028 43.907 45.100 -0.275 0.000 1.053 123 G HN 0.368 nan 8.290 nan 0.000 0.492 124 S N -0.122 115.268 115.700 -0.516 0.000 2.592 124 S HA 0.766 5.232 4.470 -0.005 0.000 0.271 124 S C 0.773 175.073 174.600 -0.500 0.000 1.326 124 S CA 0.887 58.576 58.200 -0.851 0.000 1.024 124 S CB 1.098 63.178 63.200 -1.865 0.000 0.921 124 S HN 2.159 nan 8.310 nan 0.000 0.527 125 G N 0.302 108.895 108.800 -0.344 0.000 2.321 125 G HA2 0.486 4.443 3.960 -0.005 0.000 0.296 125 G HA3 0.486 4.443 3.960 -0.005 0.000 0.296 125 G C -2.589 172.358 174.900 0.079 0.000 1.287 125 G CA -0.884 44.300 45.100 0.140 0.000 0.846 125 G HN 0.556 nan 8.290 nan 0.000 0.508 126 W N -0.576 120.749 121.300 0.043 0.000 3.031 126 W HA 0.766 5.423 4.660 -0.006 0.000 0.337 126 W C 0.004 176.269 176.519 -0.423 0.000 1.187 126 W CA -0.417 56.810 57.345 -0.196 0.000 1.166 126 W CB 2.352 31.667 29.460 -0.241 0.000 1.437 126 W HN 0.944 nan 8.180 nan 0.000 0.551 127 A N 1.828 124.432 122.820 -0.360 0.000 2.318 127 A HA 0.831 5.148 4.320 -0.005 0.000 0.324 127 A C -0.543 176.619 177.584 -0.703 0.000 1.170 127 A CA -0.528 51.070 52.037 -0.732 0.000 0.810 127 A CB 0.862 19.149 19.000 -1.187 0.000 1.198 127 A HN 0.719 nan 8.150 nan 0.000 0.484 128 S N 1.903 117.234 115.700 -0.615 0.000 2.548 128 S HA 0.615 5.082 4.470 -0.005 0.000 0.276 128 S C -1.190 173.463 174.600 0.089 0.000 1.129 128 S CA -0.611 57.450 58.200 -0.232 0.000 0.931 128 S CB 1.250 64.089 63.200 -0.601 0.000 1.068 128 S HN 1.045 nan 8.310 nan 0.000 0.480 129 L N 4.210 125.662 121.223 0.381 0.000 2.257 129 L HA 0.752 5.089 4.340 -0.005 0.000 0.290 129 L C -0.370 176.686 176.870 0.310 0.000 1.044 129 L CA -0.232 54.845 54.840 0.395 0.000 0.810 129 L CB 1.047 43.364 42.059 0.429 0.000 1.193 129 L HN 0.841 nan 8.230 nan 0.000 0.425 130 V N 2.251 122.343 119.914 0.296 0.000 3.074 130 V HA 0.586 4.703 4.120 -0.005 0.000 0.314 130 V C -1.083 175.220 176.094 0.349 0.000 1.117 130 V CA -0.950 61.526 62.300 0.294 0.000 1.014 130 V CB 1.901 33.861 31.823 0.229 0.000 1.057 130 V HN 0.895 nan 8.190 nan 0.000 0.438 131 W N 3.098 124.499 121.300 0.167 0.000 2.349 131 W HA 0.482 5.142 4.660 -0.000 0.000 0.309 131 W C -1.057 175.508 176.519 0.077 0.000 1.083 131 W CA -0.226 57.210 57.345 0.153 0.000 1.224 131 W CB 1.655 31.236 29.460 0.203 0.000 1.256 131 W HN 0.920 nan 8.180 nan 0.000 0.461 132 D N 8.029 128.063 120.400 -0.610 0.000 2.380 132 D HA 0.225 4.862 4.640 -0.005 0.000 0.230 132 D C -1.811 173.979 176.300 -0.851 0.000 1.154 132 D CA -2.370 51.305 54.000 -0.541 0.000 0.859 132 D CB 1.893 42.429 40.800 -0.439 0.000 1.045 132 D HN 0.086 nan 8.370 nan 0.000 0.495 133 P HA -0.076 nan 4.420 nan 0.000 0.219 133 P C 1.327 178.527 177.300 -0.167 0.000 1.150 133 P CA 0.170 63.143 63.100 -0.211 0.000 0.814 133 P CB 0.299 32.011 31.700 0.019 0.000 0.787 134 L N -0.178 120.938 121.223 -0.180 0.000 2.023 134 L HA 0.136 4.473 4.340 -0.005 0.000 0.205 134 L C 2.165 178.941 176.870 -0.157 0.000 1.073 134 L CA 2.260 57.025 54.840 -0.126 0.000 0.745 134 L CB -1.611 40.387 42.059 -0.102 0.000 0.900 134 L HN -0.056 nan 8.230 nan 0.000 0.435 135 G N -1.604 107.053 108.800 -0.237 0.000 2.813 135 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.209 135 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.209 135 G C 0.453 175.159 174.900 -0.322 0.000 1.150 135 G CA -0.037 44.919 45.100 -0.241 0.000 0.785 135 G HN 0.435 nan 8.290 nan 0.000 0.535 136 K N -0.159 119.958 120.400 -0.472 0.000 3.653 136 K HA -0.213 4.104 4.320 -0.005 0.000 0.275 136 K C 0.165 176.275 176.600 -0.817 0.000 0.962 136 K CA 0.916 56.857 56.287 -0.576 0.000 0.773 136 K CB -1.153 31.338 32.500 -0.014 0.000 1.463 136 K HN 0.815 nan 8.250 nan 0.000 0.450 137 R N -0.999 118.666 120.500 -1.392 0.000 2.733 137 R HA 0.596 4.933 4.340 -0.005 0.000 0.272 137 R C -0.937 174.782 176.300 -0.968 0.000 1.029 137 R CA -1.199 54.014 56.100 -1.477 0.000 0.888 137 R CB 1.070 30.462 30.300 -1.514 0.000 1.251 137 R HN 0.051 nan 8.270 nan 0.000 0.464 138 I N 1.394 121.554 120.570 -0.683 0.000 2.321 138 I HA 0.342 4.509 4.170 -0.005 0.000 0.291 138 I C -0.534 175.579 176.117 -0.006 0.000 0.998 138 I CA -0.604 60.723 61.300 0.046 0.000 1.227 138 I CB 1.560 39.855 38.000 0.492 0.000 1.368 138 I HN 0.601 nan 8.210 nan 0.000 0.466 139 N N 2.810 121.585 118.700 0.125 0.000 2.453 139 N HA 0.585 5.322 4.740 -0.005 0.000 0.290 139 N C -0.920 174.802 175.510 0.352 0.000 1.250 139 N CA -0.789 52.365 53.050 0.174 0.000 0.815 139 N CB 2.181 40.677 38.487 0.015 0.000 1.381 139 N HN 0.556 nan 8.380 nan 0.000 0.510 140 T N -0.828 113.927 114.554 0.334 0.000 2.855 140 T HA 0.667 5.014 4.350 -0.005 0.000 0.281 140 T C -0.597 174.163 174.700 0.100 0.000 1.007 140 T CA -0.690 61.551 62.100 0.236 0.000 1.009 140 T CB 0.622 69.633 68.868 0.238 0.000 0.983 140 T HN 0.201 nan 8.240 nan 0.000 0.455 141 L N 1.610 122.837 121.223 0.007 0.000 2.354 141 L HA 0.561 4.898 4.340 -0.005 0.000 0.264 141 L C -0.246 176.555 176.870 -0.115 0.000 1.008 141 L CA -0.979 53.868 54.840 0.012 0.000 0.819 141 L CB 2.616 44.779 42.059 0.174 0.000 1.339 141 L HN 0.695 nan 8.230 nan 0.000 0.420 142 Q N 2.020 121.815 119.800 -0.008 0.000 2.456 142 Q HA 0.385 4.722 4.340 -0.005 0.000 0.252 142 Q C -1.399 174.706 176.000 0.175 0.000 1.042 142 Q CA -0.709 55.096 55.803 0.004 0.000 0.766 142 Q CB 0.765 29.536 28.738 0.054 0.000 1.196 142 Q HN 0.323 nan 8.270 nan 0.000 0.504 143 F N 2.230 122.200 119.950 0.034 0.000 2.459 143 F HA 0.204 4.728 4.527 -0.005 0.000 0.346 143 F C 0.048 176.002 175.800 0.257 0.000 1.128 143 F CA -0.448 57.584 58.000 0.053 0.000 1.268 143 F CB 0.171 39.251 39.000 0.133 0.000 1.161 143 F HN 0.381 nan 8.300 nan 0.000 0.583 144 Y N 1.763 122.223 120.300 0.266 0.000 2.341 144 Y HA 0.285 4.832 4.550 -0.005 0.000 0.337 144 Y C 0.855 176.871 175.900 0.192 0.000 1.014 144 Y CA -1.460 56.723 58.100 0.138 0.000 1.111 144 Y CB 0.484 38.980 38.460 0.059 0.000 1.194 144 Y HN 0.635 nan 8.280 nan 0.000 0.462 145 D N 0.608 121.173 120.400 0.276 0.000 4.134 145 D HA -0.340 4.297 4.640 -0.005 0.000 0.141 145 D C 0.781 177.447 176.300 0.610 0.000 0.779 145 D CA 2.377 56.578 54.000 0.335 0.000 1.126 145 D CB -0.568 40.457 40.800 0.376 0.000 0.523 145 D HN 0.917 nan 8.370 nan 0.000 0.513 146 H N -0.652 118.775 119.070 0.594 0.000 3.207 146 H HA 0.153 4.706 4.556 -0.005 0.000 0.237 146 H C 1.256 176.536 175.328 -0.081 0.000 0.959 146 H CA 0.506 56.682 56.048 0.214 0.000 1.091 146 H CB 0.596 30.293 29.762 -0.108 0.000 1.447 146 H HN 0.217 nan 8.280 nan 0.000 0.477 147 Q N 0.993 120.870 119.800 0.129 0.000 2.179 147 Q HA 0.187 4.524 4.340 -0.005 0.000 0.213 147 Q C -0.733 175.211 176.000 -0.094 0.000 0.833 147 Q CA -0.108 55.665 55.803 -0.051 0.000 0.990 147 Q CB 0.387 29.156 28.738 0.051 0.000 1.132 147 Q HN 0.250 nan 8.270 nan 0.000 0.493 148 N N 1.641 120.307 118.700 -0.057 0.000 2.362 148 N HA 0.249 4.986 4.740 -0.005 0.000 0.299 148 N C -0.433 174.913 175.510 -0.273 0.000 1.170 148 N CA -0.446 52.550 53.050 -0.091 0.000 0.825 148 N CB 0.969 39.505 38.487 0.082 0.000 1.299 148 N HN 0.224 nan 8.380 nan 0.000 0.502 149 N N -0.035 118.459 118.700 -0.343 0.000 2.814 149 N HA -0.170 4.567 4.740 -0.005 0.000 0.247 149 N C -1.427 173.948 175.510 -0.225 0.000 1.089 149 N CA 0.222 53.015 53.050 -0.429 0.000 0.682 149 N CB -0.976 36.917 38.487 -0.991 0.000 0.970 149 N HN 0.583 nan 8.380 nan 0.000 0.554 150 L N -2.534 118.561 121.223 -0.214 0.000 2.545 150 L HA 0.797 5.134 4.340 -0.005 0.000 0.258 150 L C -2.833 173.957 176.870 -0.133 0.000 0.942 150 L CA -1.437 53.307 54.840 -0.161 0.000 0.855 150 L CB 1.541 43.381 42.059 -0.365 0.000 1.374 150 L HN -0.252 nan 8.230 nan 0.000 0.411 151 P HA 0.485 nan 4.420 nan 0.000 0.277 151 P C -0.481 176.778 177.300 -0.069 0.000 1.240 151 P CA -0.253 62.807 63.100 -0.067 0.000 0.798 151 P CB 1.250 32.920 31.700 -0.050 0.000 0.979 152 A N 1.541 124.325 122.820 -0.061 0.000 2.445 152 A HA 0.460 4.777 4.320 -0.005 0.000 0.242 152 A C 1.409 178.972 177.584 -0.034 0.000 1.075 152 A CA 0.590 52.596 52.037 -0.052 0.000 0.777 152 A CB -1.005 17.970 19.000 -0.041 0.000 1.013 152 A HN 0.925 nan 8.150 nan 0.000 0.493 153 G N 1.058 109.846 108.800 -0.020 0.000 2.176 153 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.253 153 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.253 153 G C 0.469 175.384 174.900 0.026 0.000 0.979 153 G CA 0.341 45.443 45.100 0.004 0.000 0.641 153 G HN 1.245 nan 8.290 nan 0.000 0.530 154 S N 1.278 116.988 115.700 0.018 0.000 2.516 154 S HA 0.496 4.963 4.470 -0.005 0.000 0.282 154 S C 0.534 175.200 174.600 0.110 0.000 1.286 154 S CA -0.001 58.236 58.200 0.062 0.000 1.066 154 S CB 0.824 64.065 63.200 0.069 0.000 0.884 154 S HN 0.315 nan 8.310 nan 0.000 0.491 155 I N 6.294 126.973 120.570 0.182 0.000 2.307 155 I HA 0.287 4.454 4.170 -0.005 0.000 0.289 155 I C -2.118 174.139 176.117 0.233 0.000 1.021 155 I CA -3.258 58.165 61.300 0.206 0.000 1.224 155 I CB 0.592 38.754 38.000 0.270 0.000 1.376 155 I HN 0.297 nan 8.210 nan 0.000 0.470 156 P HA 0.157 nan 4.420 nan 0.000 0.267 156 P C 0.289 177.704 177.300 0.191 0.000 1.209 156 P CA 0.050 63.257 63.100 0.178 0.000 0.763 156 P CB 1.533 33.300 31.700 0.112 0.000 0.816 157 L N 2.349 123.710 121.223 0.229 0.000 2.526 157 L HA 0.302 4.639 4.340 -0.005 0.000 0.210 157 L C 0.732 177.722 176.870 0.199 0.000 1.048 157 L CA 0.346 55.330 54.840 0.239 0.000 0.852 157 L CB 0.058 42.303 42.059 0.308 0.000 1.128 157 L HN 0.265 nan 8.230 nan 0.000 0.482 158 L N 0.398 121.756 121.223 0.226 0.000 2.516 158 L HA 0.446 4.783 4.340 -0.005 0.000 0.267 158 L C -1.448 175.621 176.870 0.330 0.000 0.957 158 L CA -0.030 54.943 54.840 0.221 0.000 0.860 158 L CB 1.922 44.073 42.059 0.153 0.000 1.265 158 L HN 0.030 nan 8.230 nan 0.000 0.403 159 Q N 3.932 123.944 119.800 0.354 0.000 2.394 159 Q HA 0.669 5.006 4.340 -0.005 0.000 0.273 159 Q C -1.755 174.498 176.000 0.422 0.000 1.089 159 Q CA -1.010 55.005 55.803 0.353 0.000 0.812 159 Q CB 3.273 32.134 28.738 0.205 0.000 1.353 159 Q HN 0.593 nan 8.270 nan 0.000 0.438 160 L N 2.023 123.302 121.223 0.094 0.000 2.372 160 L HA 0.384 4.721 4.340 -0.005 0.000 0.274 160 L C -1.182 175.298 176.870 -0.650 0.000 0.988 160 L CA -0.431 54.116 54.840 -0.489 0.000 0.833 160 L CB 1.569 42.960 42.059 -1.112 0.000 1.236 160 L HN 0.475 nan 8.230 nan 0.000 0.410 161 D N 5.221 124.881 120.400 -1.234 0.000 2.358 161 D HA 0.142 4.779 4.640 -0.005 0.000 0.258 161 D C 0.385 176.238 176.300 -0.745 0.000 1.223 161 D CA 0.029 52.951 54.000 -1.798 0.000 0.886 161 D CB 0.856 40.482 40.800 -1.957 0.000 1.120 161 D HN 0.480 nan 8.370 nan 0.000 0.482 162 M N 2.954 122.185 119.600 -0.615 0.000 2.404 162 M HA 0.126 4.603 4.480 -0.005 0.000 0.271 162 M C -0.534 175.755 176.300 -0.019 0.000 1.128 162 M CA -0.491 54.710 55.300 -0.165 0.000 0.982 162 M CB -0.662 31.822 32.600 -0.194 0.000 1.445 162 M HN 0.327 nan 8.290 nan 0.000 0.495 163 W N 1.796 122.784 121.300 -0.519 0.000 2.181 163 W HA 0.093 4.750 4.660 -0.005 0.000 0.335 163 W C 1.482 177.608 176.519 -0.656 0.000 1.310 163 W CA 0.066 57.063 57.345 -0.580 0.000 1.226 163 W CB 0.354 29.270 29.460 -0.907 0.000 1.155 163 W HN 0.311 nan 8.180 nan 0.000 0.565 164 E N 0.630 120.564 120.200 -0.443 0.000 2.160 164 E HA -0.295 4.052 4.350 -0.005 0.000 0.195 164 E C 1.922 178.038 176.600 -0.806 0.000 0.991 164 E CA 1.678 57.569 56.400 -0.847 0.000 0.810 164 E CB -0.274 29.103 29.700 -0.538 0.000 0.742 164 E HN 0.651 nan 8.360 nan 0.000 0.466 165 H N -0.600 118.243 119.070 -0.378 0.000 2.489 165 H HA 0.127 4.680 4.556 -0.005 0.000 0.293 165 H C 1.786 176.825 175.328 -0.481 0.000 1.066 165 H CA 0.804 56.619 56.048 -0.388 0.000 1.305 165 H CB -0.009 29.462 29.762 -0.485 0.000 1.386 165 H HN 0.121 nan 8.280 nan 0.000 0.551 166 A N 0.801 123.338 122.820 -0.471 0.000 2.167 166 A HA 0.072 4.389 4.320 -0.005 0.000 0.214 166 A C 1.461 178.902 177.584 -0.238 0.000 1.151 166 A CA 0.798 52.659 52.037 -0.294 0.000 0.735 166 A CB -0.562 18.316 19.000 -0.203 0.000 0.802 166 A HN 0.648 nan 8.150 nan 0.000 0.467 167 F N -6.870 112.846 119.950 -0.389 0.000 2.953 167 F HA 0.325 4.849 4.527 -0.005 0.000 0.382 167 F C 1.304 177.060 175.800 -0.072 0.000 0.965 167 F CA -0.611 57.148 58.000 -0.402 0.000 1.081 167 F CB -0.150 38.199 39.000 -1.085 0.000 1.132 167 F HN -0.041 nan 8.300 nan 0.000 0.567 168 Y N 2.027 121.972 120.300 -0.591 0.000 2.151 168 Y HA -0.161 4.386 4.550 -0.005 0.000 0.284 168 Y C 2.177 178.033 175.900 -0.073 0.000 1.166 168 Y CA 2.462 60.391 58.100 -0.285 0.000 1.163 168 Y CB -0.289 37.940 38.460 -0.385 0.000 0.974 168 Y HN 0.168 nan 8.280 nan 0.000 0.511 169 L N -0.447 120.809 121.223 0.054 0.000 2.187 169 L HA -0.266 4.071 4.340 -0.005 0.000 0.213 169 L C 2.434 179.281 176.870 -0.037 0.000 1.100 169 L CA 1.826 56.686 54.840 0.033 0.000 0.765 169 L CB -0.344 41.742 42.059 0.045 0.000 0.904 169 L HN 0.357 nan 8.230 nan 0.000 0.437 170 Q N -1.508 118.255 119.800 -0.063 0.000 2.387 170 Q HA -0.051 4.286 4.340 -0.005 0.000 0.212 170 Q C 1.454 177.230 176.000 -0.373 0.000 0.925 170 Q CA 0.490 56.155 55.803 -0.230 0.000 0.901 170 Q CB 0.333 28.896 28.738 -0.292 0.000 1.020 170 Q HN 0.449 nan 8.270 nan 0.000 0.545 171 Y N 0.193 120.507 120.300 0.023 0.000 2.467 171 Y HA 0.234 4.781 4.550 -0.005 0.000 0.250 171 Y C 0.441 176.283 175.900 -0.096 0.000 1.155 171 Y CA -0.226 57.887 58.100 0.023 0.000 1.249 171 Y CB 0.712 39.240 38.460 0.113 0.000 1.146 171 Y HN -0.014 nan 8.280 nan 0.000 0.524 172 K N 0.335 120.603 120.400 -0.221 0.000 1.791 172 K HA -0.326 3.991 4.320 -0.005 0.000 0.140 172 K C 1.023 177.245 176.600 -0.631 0.000 1.312 172 K CA 1.857 57.648 56.287 -0.826 0.000 0.382 172 K CB -1.460 30.771 32.500 -0.448 0.000 0.635 172 K HN 0.420 nan 8.250 nan 0.000 0.838 173 N N 1.033 119.559 118.700 -0.291 0.000 2.463 173 N HA -0.036 4.701 4.740 -0.005 0.000 0.181 173 N C 0.073 175.640 175.510 0.095 0.000 1.078 173 N CA 0.986 54.087 53.050 0.085 0.000 0.902 173 N CB 0.060 38.618 38.487 0.117 0.000 0.970 173 N HN 0.180 nan 8.380 nan 0.000 0.451 174 V N 2.369 122.314 119.914 0.052 0.000 2.242 174 V HA 0.067 4.184 4.120 -0.005 0.000 0.242 174 V C 1.409 177.470 176.094 -0.055 0.000 1.240 174 V CA -0.066 62.252 62.300 0.031 0.000 1.211 174 V CB -0.457 31.409 31.823 0.072 0.000 1.338 174 V HN 0.179 nan 8.190 nan 0.000 0.499 175 K N 2.975 123.276 120.400 -0.165 0.000 2.097 175 K HA -0.107 4.210 4.320 -0.005 0.000 0.206 175 K C 2.286 178.730 176.600 -0.259 0.000 1.049 175 K CA 1.344 57.390 56.287 -0.401 0.000 0.933 175 K CB -0.181 32.090 32.500 -0.380 0.000 0.717 175 K HN 0.742 nan 8.250 nan 0.000 0.442 176 G N 1.843 110.560 108.800 -0.137 0.000 2.440 176 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.218 176 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.218 176 G C 0.985 175.833 174.900 -0.087 0.000 1.154 176 G CA 1.122 46.171 45.100 -0.084 0.000 0.767 176 G HN 0.203 nan 8.290 nan 0.000 0.552 177 D N -0.820 119.527 120.400 -0.088 0.000 2.144 177 D HA -0.097 4.540 4.640 -0.005 0.000 0.200 177 D C 1.914 177.971 176.300 -0.406 0.000 0.978 177 D CA 0.658 54.603 54.000 -0.091 0.000 0.833 177 D CB -0.304 40.560 40.800 0.106 0.000 0.961 177 D HN 0.382 nan 8.370 nan 0.000 0.470 178 Y N 1.704 121.502 120.300 -0.837 0.000 2.163 178 Y HA -0.192 4.356 4.550 -0.004 0.000 0.288 178 Y C 2.104 177.768 175.900 -0.394 0.000 1.136 178 Y CA 0.988 58.477 58.100 -1.018 0.000 1.147 178 Y CB -0.583 37.399 38.460 -0.797 0.000 0.987 178 Y HN -0.187 nan 8.280 nan 0.000 0.509 179 V N 1.251 120.869 119.914 -0.492 0.000 2.343 179 V HA -0.300 3.817 4.120 -0.005 0.000 0.247 179 V C 2.495 178.553 176.094 -0.061 0.000 1.051 179 V CA 2.315 64.373 62.300 -0.404 0.000 1.036 179 V CB -0.796 30.899 31.823 -0.214 0.000 0.654 179 V HN 0.353 nan 8.190 nan 0.000 0.451 180 K N 0.193 120.621 120.400 0.047 0.000 2.026 180 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 180 K C 2.362 179.084 176.600 0.202 0.000 1.048 180 K CA 1.914 58.328 56.287 0.212 0.000 0.929 180 K CB -0.211 32.366 32.500 0.128 0.000 0.713 180 K HN 0.448 nan 8.250 nan 0.000 0.439 181 S N 0.144 115.921 115.700 0.129 0.000 2.383 181 S HA -0.158 4.309 4.470 -0.005 0.000 0.227 181 S C 1.234 175.916 174.600 0.137 0.000 1.026 181 S CA 1.190 59.545 58.200 0.258 0.000 0.981 181 S CB -0.384 63.070 63.200 0.423 0.000 0.818 181 S HN 0.560 nan 8.310 nan 0.000 0.472 182 W N 1.303 122.490 121.300 -0.188 0.000 2.363 182 W HA -0.135 4.524 4.660 -0.003 0.000 0.296 182 W C 1.375 177.710 176.519 -0.305 0.000 1.212 182 W CA 0.976 58.137 57.345 -0.307 0.000 1.260 182 W CB -0.593 28.516 29.460 -0.585 0.000 1.131 182 W HN 0.323 nan 8.180 nan 0.000 0.530 183 W N 0.674 121.821 121.300 -0.254 0.000 2.350 183 W HA -0.193 4.463 4.660 -0.006 0.000 0.289 183 W C 1.990 178.236 176.519 -0.454 0.000 1.215 183 W CA 1.563 58.639 57.345 -0.448 0.000 1.236 183 W CB -0.900 28.474 29.460 -0.142 0.000 1.130 183 W HN -0.072 nan 8.180 nan 0.000 0.541 184 N N -0.326 118.225 118.700 -0.248 0.000 2.453 184 N HA -0.113 4.624 4.740 -0.005 0.000 0.183 184 N C 1.243 176.424 175.510 -0.548 0.000 1.041 184 N CA 1.411 54.185 53.050 -0.460 0.000 0.900 184 N CB -0.130 37.796 38.487 -0.935 0.000 0.961 184 N HN 0.079 nan 8.380 nan 0.000 0.443 185 V N -3.058 116.513 119.914 -0.571 0.000 3.319 185 V HA 0.313 4.430 4.120 -0.005 0.000 0.317 185 V C 0.308 176.071 176.094 -0.552 0.000 1.411 185 V CA -0.459 61.560 62.300 -0.467 0.000 1.112 185 V CB -0.278 31.352 31.823 -0.322 0.000 1.031 185 V HN -0.186 nan 8.190 nan 0.000 0.448 186 V N 3.046 122.521 119.914 -0.732 0.000 2.508 186 V HA 0.244 4.361 4.120 -0.005 0.000 0.281 186 V C 0.539 176.205 176.094 -0.714 0.000 1.041 186 V CA 0.207 61.954 62.300 -0.921 0.000 1.016 186 V CB 0.886 31.932 31.823 -1.296 0.000 0.984 186 V HN 0.623 nan 8.190 nan 0.000 0.478 187 N N 4.387 122.764 118.700 -0.538 0.000 2.602 187 N HA 0.140 4.877 4.740 -0.005 0.000 0.238 187 N C 0.489 175.822 175.510 -0.295 0.000 1.084 187 N CA -0.307 52.565 53.050 -0.296 0.000 0.952 187 N CB 0.236 38.646 38.487 -0.128 0.000 1.244 187 N HN 0.668 nan 8.380 nan 0.000 0.512 188 W N 1.412 122.675 121.300 -0.061 0.000 2.468 188 W HA -0.054 4.603 4.660 -0.006 0.000 0.262 188 W C 1.385 177.892 176.519 -0.021 0.000 1.241 188 W CA -0.118 57.199 57.345 -0.048 0.000 1.232 188 W CB 0.355 29.759 29.460 -0.094 0.000 1.124 188 W HN 0.441 nan 8.180 nan 0.000 0.597 189 D N -0.217 120.273 120.400 0.150 0.000 2.149 189 D HA -0.176 4.461 4.640 -0.005 0.000 0.201 189 D C 1.500 177.855 176.300 0.091 0.000 0.972 189 D CA 1.616 55.681 54.000 0.107 0.000 0.835 189 D CB -0.454 40.387 40.800 0.068 0.000 0.966 189 D HN 0.225 nan 8.370 nan 0.000 0.476 190 D N -0.227 120.208 120.400 0.058 0.000 2.123 190 D HA -0.105 4.532 4.640 -0.005 0.000 0.200 190 D C 1.996 178.346 176.300 0.084 0.000 0.976 190 D CA 0.647 54.679 54.000 0.054 0.000 0.831 190 D CB 0.271 41.087 40.800 0.027 0.000 0.974 190 D HN -0.095 nan 8.370 nan 0.000 0.469 191 V N 0.742 120.709 119.914 0.090 0.000 2.407 191 V HA -0.181 3.936 4.120 -0.005 0.000 0.248 191 V C 2.531 178.763 176.094 0.231 0.000 1.055 191 V CA 1.644 64.040 62.300 0.160 0.000 1.049 191 V CB -0.879 31.066 31.823 0.203 0.000 0.662 191 V HN 0.340 nan 8.190 nan 0.000 0.455 192 A N 0.014 122.968 122.820 0.224 0.000 1.930 192 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 192 A C 2.150 179.850 177.584 0.194 0.000 1.175 192 A CA 1.921 54.096 52.037 0.231 0.000 0.627 192 A CB -0.495 18.609 19.000 0.174 0.000 0.815 192 A HN 0.461 nan 8.150 nan 0.000 0.443 193 L N 0.165 121.467 121.223 0.132 0.000 2.017 193 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 193 L C 2.395 179.313 176.870 0.081 0.000 1.073 193 L CA 2.009 56.900 54.840 0.084 0.000 0.745 193 L CB -0.603 41.495 42.059 0.065 0.000 0.894 193 L HN 0.356 nan 8.230 nan 0.000 0.432 194 R N -1.439 119.131 120.500 0.116 0.000 2.120 194 R HA -0.177 4.160 4.340 -0.005 0.000 0.234 194 R C 2.230 178.611 176.300 0.135 0.000 1.123 194 R CA 1.584 57.754 56.100 0.116 0.000 0.975 194 R CB -0.734 29.651 30.300 0.141 0.000 0.866 194 R HN 0.387 nan 8.270 nan 0.000 0.446 195 F N 1.691 121.645 119.950 0.007 0.000 2.163 195 F HA -0.087 4.434 4.527 -0.009 0.000 0.297 195 F C 2.162 177.857 175.800 -0.175 0.000 1.094 195 F CA 1.163 59.121 58.000 -0.069 0.000 1.290 195 F CB -0.296 38.704 39.000 0.000 0.000 1.017 195 F HN -0.175 nan 8.300 nan 0.000 0.483 196 S N 0.238 115.819 115.700 -0.198 0.000 2.356 196 S HA -0.199 4.268 4.470 -0.005 0.000 0.223 196 S C 1.847 176.280 174.600 -0.277 0.000 1.032 196 S CA 1.641 59.662 58.200 -0.299 0.000 1.005 196 S CB -0.420 62.713 63.200 -0.111 0.000 0.867 196 S HN 0.511 nan 8.310 nan 0.000 0.449 197 E N 0.910 121.015 120.200 -0.157 0.000 2.208 197 E HA 0.009 4.356 4.350 -0.005 0.000 0.193 197 E C 2.230 178.742 176.600 -0.147 0.000 0.988 197 E CA 0.762 57.092 56.400 -0.116 0.000 0.828 197 E CB -0.150 29.525 29.700 -0.043 0.000 0.763 197 E HN 0.503 nan 8.360 nan 0.000 0.478 198 A N 1.454 124.148 122.820 -0.210 0.000 1.874 198 A HA -0.099 4.218 4.320 -0.005 0.000 0.214 198 A C 2.090 179.375 177.584 -0.499 0.000 1.189 198 A CA 0.866 52.770 52.037 -0.222 0.000 0.615 198 A CB -0.276 18.654 19.000 -0.117 0.000 0.830 198 A HN 0.015 nan 8.150 nan 0.000 0.443 199 R N -0.577 119.361 120.500 -0.937 0.000 2.152 199 R HA -0.058 4.279 4.340 -0.005 0.000 0.232 199 R C 1.623 177.683 176.300 -0.401 0.000 1.117 199 R CA 1.228 56.706 56.100 -1.037 0.000 0.981 199 R CB -0.277 29.212 30.300 -1.350 0.000 0.870 199 R HN 0.307 nan 8.270 nan 0.000 0.451 200 V N 1.287 121.021 119.914 -0.299 0.000 3.444 200 V HA 0.056 4.173 4.120 -0.005 0.000 0.271 200 V C 0.898 176.957 176.094 -0.058 0.000 1.188 200 V CA 0.518 62.730 62.300 -0.148 0.000 1.168 200 V CB -0.908 30.838 31.823 -0.128 0.000 0.810 200 V HN 0.480 nan 8.190 nan 0.000 0.500 201 A N 0.000 122.806 122.820 -0.024 0.000 2.254 201 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 201 A CA 0.000 52.069 52.037 0.052 0.000 0.836 201 A CB 0.000 19.095 19.000 0.159 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486